3-[(5-bromo-3-pyridinyl)methylsulfanyl]propan-1-amine

C9H13BrN2S — CID 104797995

IUPAC3-[(5-bromo-3-pyridinyl)methylsulfanyl]propan-1-amine
SMILESNCCCSCc1cncc(Br)c1
InChIInChI=1S/C9H13BrN2S/c10-9-4-8(5-12-6-9)7-13-3-1-2-11/h4-6H,1-3,7,11H2
InChIKeyXVBVJDPHBCQSBY-UHFFFAOYSA-N
MW261.19 g/mol
LogP2.43
Rot. Bonds5

About 3-[(5-bromo-3-pyridinyl)methylsulfanyl]propan-1-amine

3-[(5-bromo-3-pyridinyl)methylsulfanyl]propan-1-amine (PubChem CID 104797995) has the molecular formula C9H13BrN2S and a molecular weight of 261.19 g/mol. Its IUPAC name is 3-[(5-bromo-3-pyridinyl)methylsulfanyl]propan-1-amine.

Molecular Properties

Compound Name3-[(5-bromo-3-pyridinyl)methylsulfanyl]propan-1-amine
PubChem CID104797995
Molecular FormulaC9H13BrN2S
Molecular Weight261.19 g/mol
Exact Mass260.00
IUPAC Name3-[(5-bromo-3-pyridinyl)methylsulfanyl]propan-1-amine
SMILESNCCCSCc1cncc(Br)c1
InChIInChI=1S/C9H13BrN2S/c10-9-4-8(5-12-6-9)7-13-3-1-2-11/h4-6H,1-3,7,11H2
InChIKeyXVBVJDPHBCQSBY-UHFFFAOYSA-N
XLogP2.43
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.19
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(5-bromo-3-pyridinyl)methylsulfanyl]acetate
CID 115580522
[4-[(5-bromo-3-pyridinyl)methylsulfanyl]phenyl]methanamine
CID 113455924
4-[(5-bromo-3-pyridinyl)methylsulfanyl]aniline
CID 104797912
2-[(5-bromo-3-pyridinyl)methylsulfonyl]ethanamine
CID 104814000
methyl 3-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-methylpropanoate
CID 115629406
1-(5-bromo-3-pyridinyl)-2-methylpropan-2-amine
CID 104802807
4-[(5-bromo-3-pyridinyl)methylsulfanyl]-2-fluoroaniline
CID 104798047
4-amino-1-(5-bromo-3-pyridinyl)butan-2-ol
CID 104802664
4-amino-1-(5-bromo-3-pyridinyl)butan-2-one
CID 116550854
N-[(5-bromo-3-pyridinyl)methyl]-3-iodopropan-1-amine
CID 114503620
[3-[(5-bromo-3-pyridinyl)methoxy]cyclobutyl]methanamine
CID 104799662
3-bromo-5-[(3-bromophenyl)sulfanylmethyl]pyridine
CID 115609057

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-3-pyridinyl)methylsulfanyl]propan-1-amine?
The IUPAC name of 3-[(5-bromo-3-pyridinyl)methylsulfanyl]propan-1-amine (CID 104797995) is 3-[(5-bromo-3-pyridinyl)methylsulfanyl]propan-1-amine.
What is the SMILES notation for 3-[(5-bromo-3-pyridinyl)methylsulfanyl]propan-1-amine?
The canonical SMILES for 3-[(5-bromo-3-pyridinyl)methylsulfanyl]propan-1-amine is NCCCSCc1cncc(Br)c1.
What is the InChIKey of 3-[(5-bromo-3-pyridinyl)methylsulfanyl]propan-1-amine?
The InChIKey is XVBVJDPHBCQSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2S/c10-9-4-8(5-12-6-9)7-13-3-1-2-11/h4-6H,1-3,7,11H2.
What are the key properties of 3-[(5-bromo-3-pyridinyl)methylsulfanyl]propan-1-amine?
3-[(5-bromo-3-pyridinyl)methylsulfanyl]propan-1-amine has a molecular weight of 261.19 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-3-pyridinyl)methylsulfanyl]propan-1-amine is sourced from PubChem (CID 104797995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).